N-[2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enamide

C₂₇H₃₁FN₈O₂ — CID 118578940

About N-[2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enamide (PubChem CID 118578940) has the molecular formula C₂₇H₃₁FN₈O₂ and a molecular weight of 518.60 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enamide
• PubChem CID: 118578940
• Molecular Formula: C₂₇H₃₁FN₈O₂
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.26
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enamide
• SMILES: C=C(F)C(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)nc1N(C)CCN(C)C
• InChI: InChI=1S/C27H31FN8O2/c1-17(28)25(37)30-21-15-22(26(38-6)33-24(21)35(4)14-13-34(2)3)32-27-29-12-11-20(31-27)19-16-36(5)23-10-8-7-9-18(19)23/h7-12,15-16H,1,13-14H2,2-6H3,(H,30,37)(H,29,31,32)
• InChIKey: PEEWGMBHAYRDGE-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enamide (CID 118578940) is N-[2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enamide is C=C(F)C(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)nc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enamide?

The InChIKey is PEEWGMBHAYRDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN8O2/c1-17(28)25(37)30-21-15-22(26(38-6)33-24(21)35(4)14-13-34(2)3)32-27-29-12-11-20(31-27)19-16-36(5)23-10-8-7-9-18(19)23/h7-12,15-16H,1,13-14H2,2-6H3,(H,30,37)(H,29,31,32).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enamide has a molecular weight of 518.60 g/mol, XLogP of 4.20, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enamide is sourced from PubChem (CID 118578940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118578940 — identifiers, structure, computed properties (public domain)

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